(1S,13R,14S,17S,19R,20R)-20-amino-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide

C24H32ClN3O3 — CID 57011856

IUPAC(1S,13R,14S,17S,19R,20R)-20-amino-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide
SMILESC[C@H]1CC[C@H]2C(C)(C)[C@@H](Cl)[C@H](N)C[C@]23Oc2c(cc(C(N)=O)c4c2CNC4=O)C[C@]13C
InChIInChI=1S/C24H32ClN3O3/c1-11-5-6-16-22(2,3)19(25)15(26)9-24(16)23(11,4)8-12-7-13(20(27)29)17-14(18(12)31-24)10-28-21(17)30/h7,11,15-16,19H,5-6,8-10,26H2,1-4H3,(H2,27,29)(H,28,30)/t11-,15+,16-,19-,23+,24-/m0/s1
InChIKeyYQOYVDVLWLXIKW-YUXMGZKNSA-N
MW445.99 g/mol
LogP3.12
Rot. Bonds1

About (1S,13R,14S,17S,19R,20R)-20-amino-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide

(1S,13R,14S,17S,19R,20R)-20-amino-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide (PubChem CID 57011856) has the molecular formula C24H32ClN3O3 and a molecular weight of 445.99 g/mol. Its IUPAC name is (1S,13R,14S,17S,19R,20R)-20-amino-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide.

Molecular Properties

Compound Name(1S,13R,14S,17S,19R,20R)-20-amino-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide
PubChem CID57011856
Molecular FormulaC24H32ClN3O3
Molecular Weight445.99 g/mol
Exact Mass445.21
IUPAC Name(1S,13R,14S,17S,19R,20R)-20-amino-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide
SMILESC[C@H]1CC[C@H]2C(C)(C)[C@@H](Cl)[C@H](N)C[C@]23Oc2c(cc(C(N)=O)c4c2CNC4=O)C[C@]13C
InChIInChI=1S/C24H32ClN3O3/c1-11-5-6-16-22(2,3)19(25)15(26)9-24(16)23(11,4)8-12-7-13(20(27)29)17-14(18(12)31-24)10-28-21(17)30/h7,11,15-16,19H,5-6,8-10,26H2,1-4H3,(H2,27,29)(H,28,30)/t11-,15+,16-,19-,23+,24-/m0/s1
InChIKeyYQOYVDVLWLXIKW-YUXMGZKNSA-N
XLogP3.12
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.99
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1S,13R,14S,17S,19R,20R)-20-amino-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13R,14S,17S,19R,20R)-20-amino-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide?
The IUPAC name of (1S,13R,14S,17S,19R,20R)-20-amino-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide (CID 57011856) is (1S,13R,14S,17S,19R,20R)-20-amino-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide.
What is the SMILES notation for (1S,13R,14S,17S,19R,20R)-20-amino-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide?
The canonical SMILES for (1S,13R,14S,17S,19R,20R)-20-amino-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide is C[C@H]1CC[C@H]2C(C)(C)[C@@H](Cl)[C@H](N)C[C@]23Oc2c(cc(C(N)=O)c4c2CNC4=O)C[C@]13C.
What is the InChIKey of (1S,13R,14S,17S,19R,20R)-20-amino-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide?
The InChIKey is YQOYVDVLWLXIKW-YUXMGZKNSA-N. The full InChI is InChI=1S/C24H32ClN3O3/c1-11-5-6-16-22(2,3)19(25)15(26)9-24(16)23(11,4)8-12-7-13(20(27)29)17-14(18(12)31-24)10-28-21(17)30/h7,11,15-16,19H,5-6,8-10,26H2,1-4H3,(H2,27,29)(H,28,30)/t11-,15+,16-,19-,23+,24-/m0/s1.
What are the key properties of (1S,13R,14S,17S,19R,20R)-20-amino-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide?
(1S,13R,14S,17S,19R,20R)-20-amino-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide has a molecular weight of 445.99 g/mol, XLogP of 3.12, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,14S,17S,19R,20R)-20-amino-19-chloro-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide is sourced from PubChem (CID 57011856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).